@MOLECULE 118984372 47 53 1 SMALL USER_CHARGES @ATOM 1 O1 4.4271 -2.6515 0.2753 O.3 1 noname -0.3731 2 O2 4.7114 2.0789 -0.0395 O.2 1 noname -0.2734 3 N1 0.7583 -2.5326 -3.1377 N.3 1 noname -0.2954 4 N2 2.8983 0.8123 -0.9347 N.3 1 noname -0.1280 5 C1 1.2159 -0.2964 -2.2990 C.3 1 noname 0.0305 6 C2 2.4937 -0.4924 -1.3850 C.3 1 noname 0.0393 7 C3 0.1936 -1.4957 -2.2190 C.3 1 noname 0.0219 8 C4 2.2391 -1.2873 -0.0396 C.3 1 noname 0.0096 9 C5 1.3086 -2.5240 -0.2663 C.3 1 noname -0.0105 10 C6 -0.0703 -2.0079 -0.7811 C.3 1 noname -0.0295 11 C7 1.5509 -0.3099 -3.8265 C.3 1 noname -0.0275 12 C8 0.7745 1.0184 -1.7754 C.2 1 noname -0.0238 13 C9 1.5499 -1.8133 -4.1638 C.3 1 noname -0.0002 14 C10 3.6175 -1.5323 0.7035 C.3 1 noname 0.0712 15 C11 1.9768 -3.4905 -1.1695 C.2 1 noname -0.0556 16 C12 1.5817 -3.6570 -2.5664 C.3 1 noname 0.0200 17 C13 1.8182 1.6420 -1.0102 C.2 1 noname -0.0133 18 C14 4.5854 -0.3025 0.6228 C.3 1 noname 0.0485 19 C15 4.1086 0.9872 -0.1252 C.2 1 noname 0.1353 20 C16 3.0852 -4.1654 -0.8353 C.2 1 noname -0.0568 21 C17 -0.5387 1.5743 -1.8310 C.2 1 noname -0.0464 22 C18 3.8308 -3.9651 0.3848 C.3 1 noname 0.0655 23 C19 1.5817 2.8425 -0.2733 C.2 1 noname -0.0325 24 C20 -0.7748 2.6996 -1.0052 C.2 1 noname -0.0592 25 C21 0.2451 3.3124 -0.2510 C.2 1 noname -0.0532 26 H1 3.2983 -0.9670 -1.9390 H 1 noname 0.0490 27 H2 -0.7843 -1.1920 -2.6141 H 1 noname 0.0477 28 H3 1.6786 -0.6511 0.6692 H 1 noname 0.0352 29 H4 1.1017 -3.0008 0.6922 H 1 noname 0.0354 30 H5 -0.7787 -2.8357 -0.8145 H 1 noname 0.0289 31 H6 -0.4699 -1.2326 -0.1274 H 1 noname 0.0289 32 H7 0.7526 0.1867 -4.3780 H 1 noname 0.0290 33 H8 2.4913 0.1860 -4.0669 H 1 noname 0.0290 34 H9 1.0979 -1.9654 -5.1439 H 1 noname 0.0431 35 H10 2.5491 -2.2483 -4.1825 H 1 noname 0.0431 36 H11 3.4234 -1.6602 1.7731 H 1 noname 0.0612 37 H12 1.0425 -4.5973 -2.6819 H 1 noname 0.0477 38 H13 2.4894 -3.8041 -3.1518 H 1 noname 0.0477 39 H14 4.9209 -0.0379 1.6256 H 1 noname 0.0388 40 H15 5.5595 -0.6265 0.2563 H 1 noname 0.0388 41 H16 3.4163 -4.8495 -1.4697 H 1 noname 0.0600 42 H17 -1.2651 1.1834 -2.4310 H 1 noname 0.0626 43 H18 3.1486 -3.9847 1.2348 H 1 noname 0.0611 44 H19 4.6493 -4.6838 0.4237 H 1 noname 0.0611 45 H20 2.3333 3.3343 0.2101 H 1 noname 0.0639 46 H21 -1.7194 3.0813 -0.9544 H 1 noname 0.0622 47 H22 0.0143 4.1191 0.3289 H 1 noname 0.0623 @BOND 1 1 14 1 2 1 22 1 3 2 19 2 4 3 7 1 5 3 13 1 6 3 16 1 7 4 6 1 8 4 17 1 9 4 19 1 10 5 6 1 11 5 7 1 12 5 11 1 13 5 12 1 14 6 8 1 15 6 26 1 16 7 10 1 17 7 27 1 18 8 9 1 19 8 14 1 20 8 28 1 21 9 10 1 22 9 15 1 23 9 29 1 24 10 30 1 25 10 31 1 26 11 13 1 27 11 32 1 28 11 33 1 29 12 17 1 30 12 21 2 31 13 34 1 32 13 35 1 33 14 18 1 34 14 36 1 35 15 16 1 36 15 20 2 37 16 37 1 38 16 38 1 39 17 23 2 40 18 19 1 41 18 39 1 42 18 40 1 43 20 22 1 44 20 41 1 45 21 24 1 46 21 42 1 47 22 43 1 48 22 44 1 49 23 25 1 50 23 45 1 51 24 25 2 52 24 46 1 53 25 47 1 @SUBSTRUCTURE 1 noname 1